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| SMILES: | O=C(C)c1cc(NC(=O)C2C3C=CC(C2C(=O)[O-])C3=C(c2ccccc2)c2ccccc2 )ccc1 |
| InChI: | InChI=1/C30H25NO4/c1-18(32)21-13-8-14-22(17-21)31-29(33)27-23-15-16-24(28(27)30(34)35)26(23)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17,23-24,27-28H,1H3,(H,31,33)(H,34,35)/p-1/t23-,24+,27+,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=104.948 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.525 g/mol | logS: -6.3592 | SlogP: 3.94519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220984 | Sterimol/B1: 4.96899 | Sterimol/B2: 5.25772 | Sterimol/B3: 6.25632 | |||
| Sterimol/B4: 8.58183 | Sterimol/L: 16.7586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.457 | Positive charged surface: 399.327 | Negative charged surface: 325.129 | Volume: 450.125 | |||
| Hydrophobic surface: 581.524 | Hydrophilic surface: 142.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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